4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium

C34H43N2+ — CID 140940245

About 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium

4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium (PubChem CID 140940245) has the molecular formula C34H43N2+ and a molecular weight of 479.73 g/mol. Its IUPAC name is 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium.

Molecular Properties

• Compound Name: 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium
• PubChem CID: 140940245
• Molecular Formula: C34H43N2+
• Molecular Weight: 479.73 g/mol
• Exact Mass: 479.34
• IUPAC Name: 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium
• SMILES: Cc1c[n+](-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(-c2ccccc2C(C)C)n1C(C)C
• InChI: InChI=1S/C34H43N2/c1-22(2)29-17-13-14-18-30(29)34-35(21-26(9)36(34)25(7)8)33-31(23(3)4)19-28(20-32(33)24(5)6)27-15-11-10-12-16-27/h10-25H,1-9H3/q+1
• InChIKey: XYADEQYXNDQTDD-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.73
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium?

The IUPAC name of 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium (CID 140940245) is 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium.

What is the SMILES notation for 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium?

The canonical SMILES for 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium is Cc1c[n+](-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(-c2ccccc2C(C)C)n1C(C)C.

What is the InChIKey of 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium?

The InChIKey is XYADEQYXNDQTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N2/c1-22(2)29-17-13-14-18-30(29)34-35(21-26(9)36(34)25(7)8)33-31(23(3)4)19-28(20-32(33)24(5)6)27-15-11-10-12-16-27/h10-25H,1-9H3/q+1.

What are the key properties of 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium?

4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium has a molecular weight of 479.73 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium is sourced from PubChem (CID 140940245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).